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Tl2Cu2AuBr6

Alexandria ALEX

Alex-ID: agm004577445 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Cu2AuBr6
Alex-ID
agm004577445
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.52
ų
Cell a
7.3152
Å
Cell b
8.1654
Å
Cell c
6.9219
Å
α angle
106.92
°
β angle
90.00
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu2AuBr6
Tl
2.00 · 18.2%
Cu
2.00 · 18.2%
Au
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.4233
eV/atom
Corrected total energy
-31.0229
eV
Raw total energy
-31.0229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_237_spg12

Decomposition

TlAuBr3 Cu3Br4 CuAu6 TlBr

Computed at

2022-06-23 15:17:00.967433

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577445).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004577445
data_agm004577445
_cell_length_a     7.31518
_cell_length_b     8.16544
_cell_length_c     6.92191
_cell_angle_alpha  106.92079
_cell_angle_beta   90.00000
_cell_angle_gamma  116.61130
_cell_volume       349.52263
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.73540 0.47081 0.20697 1.00000
  Tl2 Tl 0.26460 0.52919 0.79303 1.00000
  Cu1 Cu 0.95789 0.91579 0.79388 1.00000
  Cu2 Cu 0.04211 0.08421 0.20612 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.78887 0.57773 0.70136 1.00000
  Br2 Br 0.18916 0.87553 0.21366 1.00000
  Br3 Br 0.31362 0.12447 0.78634 1.00000
  Br4 Br 0.81084 0.12447 0.78634 1.00000
  Br5 Br 0.68638 0.87553 0.21366 1.00000
  Br6 Br 0.21113 0.42227 0.29864 1.00000
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